tert-butyl N-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamate;tert-butyl N-[3-[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]phenyl]carbamate

C36H48BBrN6O6 — CID 159811724

IUPACtert-butyl N-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamate;tert-butyl N-[3-[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]phenyl]carbamate
SMILESCn1cc(B2OC(C)(C)C(C)(C)O2)c(-c2cccc(NC(=O)OC(C)(C)C)c2)n1.Cn1cc(Br)c(-c2cccc(NC(=O)OC(C)(C)C)c2)n1
InChIInChI=1S/C21H30BN3O4.C15H18BrN3O2/c1-19(2,3)27-18(26)23-15-11-9-10-14(12-15)17-16(13-25(8)24-17)22-28-20(4,5)21(6,7)29-22;1-15(2,3)21-14(20)17-11-7-5-6-10(8-11)13-12(16)9-19(4)18-13/h9-13H,1-8H3,(H,23,26);5-9H,1-4H3,(H,17,20)
InChIKeyNLCMXCXPDFCLPG-UHFFFAOYSA-N
MW751.53 g/mol
LogP7.93
Rot. Bonds5

About tert-butyl N-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamate;tert-butyl N-[3-[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]phenyl]carbamate

tert-butyl N-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamate;tert-butyl N-[3-[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]phenyl]carbamate (PubChem CID 159811724) has the molecular formula C36H48BBrN6O6 and a molecular weight of 751.53 g/mol. Its IUPAC name is tert-butyl N-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamate;tert-butyl N-[3-[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamate;tert-butyl N-[3-[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]phenyl]carbamate
PubChem CID159811724
Molecular FormulaC36H48BBrN6O6
Molecular Weight751.53 g/mol
Exact Mass750.29
IUPAC Nametert-butyl N-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamate;tert-butyl N-[3-[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]phenyl]carbamate
SMILESCn1cc(B2OC(C)(C)C(C)(C)O2)c(-c2cccc(NC(=O)OC(C)(C)C)c2)n1.Cn1cc(Br)c(-c2cccc(NC(=O)OC(C)(C)C)c2)n1
InChIInChI=1S/C21H30BN3O4.C15H18BrN3O2/c1-19(2,3)27-18(26)23-15-11-9-10-14(12-15)17-16(13-25(8)24-17)22-28-20(4,5)21(6,7)29-22;1-15(2,3)21-14(20)17-11-7-5-6-10(8-11)13-12(16)9-19(4)18-13/h9-13H,1-8H3,(H,23,26);5-9H,1-4H3,(H,17,20)
InChIKeyNLCMXCXPDFCLPG-UHFFFAOYSA-N
XLogP7.93
TPSA130.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.53
LogP ≤ 57.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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propan-2-yl N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate
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1-(2H-pyridin-1-yl)ethyl N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate
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tert-butyl N-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamate;tert-butyl N-[3-[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]phenyl]carbamate;ethane
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tert-butyl N-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamate;2,3-dimethylbutan-2-yloxy-[1-methyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrazol-4-yl]borinic acid;ethane
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tert-butyl N-[[4-bromo-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1H-pyrazol-5-yl]methyl]-N-[3-[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]phenyl]carbamate
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tert-butyl N-[[4-bromo-2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrazol-3-yl]methyl]-N-[3-[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]phenyl]carbamate
CID 147943864

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamate;tert-butyl N-[3-[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamate;tert-butyl N-[3-[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]phenyl]carbamate (CID 159811724) is tert-butyl N-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamate;tert-butyl N-[3-[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamate;tert-butyl N-[3-[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamate;tert-butyl N-[3-[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]phenyl]carbamate is Cn1cc(B2OC(C)(C)C(C)(C)O2)c(-c2cccc(NC(=O)OC(C)(C)C)c2)n1.Cn1cc(Br)c(-c2cccc(NC(=O)OC(C)(C)C)c2)n1.
What is the InChIKey of tert-butyl N-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamate;tert-butyl N-[3-[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]phenyl]carbamate?
The InChIKey is NLCMXCXPDFCLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30BN3O4.C15H18BrN3O2/c1-19(2,3)27-18(26)23-15-11-9-10-14(12-15)17-16(13-25(8)24-17)22-28-20(4,5)21(6,7)29-22;1-15(2,3)21-14(20)17-11-7-5-6-10(8-11)13-12(16)9-19(4)18-13/h9-13H,1-8H3,(H,23,26);5-9H,1-4H3,(H,17,20).
What are the key properties of tert-butyl N-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamate;tert-butyl N-[3-[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]phenyl]carbamate?
tert-butyl N-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamate;tert-butyl N-[3-[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]phenyl]carbamate has a molecular weight of 751.53 g/mol, XLogP of 7.93, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamate;tert-butyl N-[3-[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]phenyl]carbamate is sourced from PubChem (CID 159811724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).